CID 71430752

1-oxo-3,4-dihydro-2h-1lambda4-thiopyran-5-carboxylic acid

Structural Information

Molecular Formula
C6H8O3S
SMILES
C1CC(=CS(=O)C1)C(=O)O
InChI
InChI=1S/C6H8O3S/c7-6(8)5-2-1-3-10(9)4-5/h4H,1-3H2,(H,7,8)
InChIKey
LCZRJEBLZAGQDW-UHFFFAOYSA-N
Compound name
1-oxo-3,4-dihydro-2H-thiopyran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.01941 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02669 128.7
[M+Na]+ 183.00863 136.0
[M-H]- 159.01213 131.2
[M+NH4]+ 178.05323 149.2
[M+K]+ 198.98257 134.1
[M+H-H2O]+ 143.01667 123.9
[M+HCOO]- 205.01761 144.6
[M+CH3COO]- 219.03326 170.6
[M+Na-2H]- 180.99408 131.0
[M]+ 160.01886 127.7
[M]- 160.01996 127.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.